3-nitro-4-(2-nitropropan-2-yl)-2-(2-piperidin-1-ylethyl)benzenesulfonamide

C16H24N4O6S — CID 19841410

IUPAC3-nitro-4-(2-nitropropan-2-yl)-2-(2-piperidin-1-ylethyl)benzenesulfonamide
SMILESCC(C)(c1ccc(S(N)(=O)=O)c(CCN2CCCCC2)c1[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C16H24N4O6S/c1-16(2,20(23)24)13-6-7-14(27(17,25)26)12(15(13)19(21)22)8-11-18-9-4-3-5-10-18/h6-7H,3-5,8-11H2,1-2H3,(H2,17,25,26)
InChIKeyBRWJIHQHNBFLFH-UHFFFAOYSA-N
MW400.46 g/mol
LogP1.78
Rot. Bonds7

About 3-nitro-4-(2-nitropropan-2-yl)-2-(2-piperidin-1-ylethyl)benzenesulfonamide

3-nitro-4-(2-nitropropan-2-yl)-2-(2-piperidin-1-ylethyl)benzenesulfonamide (PubChem CID 19841410) has the molecular formula C16H24N4O6S and a molecular weight of 400.46 g/mol. Its IUPAC name is 3-nitro-4-(2-nitropropan-2-yl)-2-(2-piperidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-4-(2-nitropropan-2-yl)-2-(2-piperidin-1-ylethyl)benzenesulfonamide
PubChem CID19841410
Molecular FormulaC16H24N4O6S
Molecular Weight400.46 g/mol
Exact Mass400.14
IUPAC Name3-nitro-4-(2-nitropropan-2-yl)-2-(2-piperidin-1-ylethyl)benzenesulfonamide
SMILESCC(C)(c1ccc(S(N)(=O)=O)c(CCN2CCCCC2)c1[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C16H24N4O6S/c1-16(2,20(23)24)13-6-7-14(27(17,25)26)12(15(13)19(21)22)8-11-18-9-4-3-5-10-18/h6-7H,3-5,8-11H2,1-2H3,(H2,17,25,26)
InChIKeyBRWJIHQHNBFLFH-UHFFFAOYSA-N
XLogP1.78
TPSA149.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(2-nitropropan-2-yl)-2-(2-piperidin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 3-nitro-4-(2-nitropropan-2-yl)-2-(2-piperidin-1-ylethyl)benzenesulfonamide (CID 19841410) is 3-nitro-4-(2-nitropropan-2-yl)-2-(2-piperidin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 3-nitro-4-(2-nitropropan-2-yl)-2-(2-piperidin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 3-nitro-4-(2-nitropropan-2-yl)-2-(2-piperidin-1-ylethyl)benzenesulfonamide is CC(C)(c1ccc(S(N)(=O)=O)c(CCN2CCCCC2)c1[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-(2-nitropropan-2-yl)-2-(2-piperidin-1-ylethyl)benzenesulfonamide?
The InChIKey is BRWJIHQHNBFLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O6S/c1-16(2,20(23)24)13-6-7-14(27(17,25)26)12(15(13)19(21)22)8-11-18-9-4-3-5-10-18/h6-7H,3-5,8-11H2,1-2H3,(H2,17,25,26).
What are the key properties of 3-nitro-4-(2-nitropropan-2-yl)-2-(2-piperidin-1-ylethyl)benzenesulfonamide?
3-nitro-4-(2-nitropropan-2-yl)-2-(2-piperidin-1-ylethyl)benzenesulfonamide has a molecular weight of 400.46 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(2-nitropropan-2-yl)-2-(2-piperidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 19841410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).